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cp_dbcsr_cp2k_link.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2020 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Routines that link DBCSR and CP2K concepts together
!> \author Ole Schuett
!> \par History
!> 01.2014 created
! **************************************************************************************************
MODULE cp_dbcsr_cp2k_link
USE ao_util, ONLY: exp_radius
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind_set
USE basis_set_types, ONLY: gto_basis_set_p_type,&
gto_basis_set_type
USE bibliography, ONLY: Borstnik2014,&
Schuett2016,&
cite_reference
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: max_elements_per_block
USE dbcsr_api, ONLY: &
dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_default_config, dbcsr_get_matrix_type, &
dbcsr_has_symmetry, dbcsr_reserve_blocks, dbcsr_set, dbcsr_set_config, dbcsr_type, &
dbcsr_type_no_symmetry
USE input_keyword_types, ONLY: keyword_create,&
keyword_release,&
keyword_type
USE input_section_types, ONLY: section_add_keyword,&
section_add_subsection,&
section_create,&
section_release,&
section_type,&
section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: dp,&
real_8
USE orbital_pointers, ONLY: nso
USE qs_integral_utils, ONLY: basis_set_list_setup
USE qs_kind_types, ONLY: qs_kind_type
USE qs_ks_types, ONLY: get_ks_env,&
qs_ks_env_type
USE qs_neighbor_list_types, ONLY: get_iterator_info,&
get_neighbor_list_set_p,&
neighbor_list_iterate,&
neighbor_list_iterator_create,&
neighbor_list_iterator_p_type,&
neighbor_list_iterator_release,&
neighbor_list_set_p_type
USE string_utilities, ONLY: s2a
#include "./base/base_uses.f90"
IMPLICIT NONE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_dbcsr_cp2k_link'
PUBLIC :: create_dbcsr_section
PUBLIC :: cp_dbcsr_config
PUBLIC :: cp_dbcsr_alloc_block_from_nbl
PUBLIC :: cp_dbcsr_to_csr_screening
PRIVATE
! Possible drivers to use for matrix multiplications
INTEGER, PARAMETER :: mm_driver_auto = 0
INTEGER, PARAMETER :: mm_driver_matmul = 1
INTEGER, PARAMETER :: mm_driver_blas = 2
INTEGER, PARAMETER :: mm_driver_smm = 3
INTEGER, PARAMETER :: mm_driver_xsmm = 4
CHARACTER(len=*), PARAMETER :: mm_name_auto = "AUTO", &
mm_name_blas = "BLAS", &
mm_name_matmul = "MATMUL", &
mm_name_smm = "SMM", &
mm_name_xsmm = "XSMM"
CONTAINS
! **************************************************************************************************
!> \brief Creates the dbcsr section for configuring DBCSR
!> \param section ...
!> \date 2011-04-05
!> \author Urban Borstnik
! **************************************************************************************************
SUBROUTINE create_dbcsr_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_dbcsr_section', &
routineP = moduleN//':'//routineN
INTEGER :: idefault
LOGICAL :: ldefault
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="DBCSR", &
description="Configuration options for the DBCSR library.", &
n_keywords=1, n_subsections=0, repeats=.FALSE., &
citations=(/Borstnik2014, Schuett2016/))
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="mm_stack_size", &
description="Size of multiplication parameter stack." &
//" A negative value leaves the decision up to DBCSR.", &
usage="mm_stack_size 1000", &
default_i_val=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="mm_driver", &
description="Select which backend to use preferably "// &
"for matrix block multiplications on the host.", &
usage="mm_driver blas", &
default_i_val=mm_driver_auto, &
enum_c_vals=s2a("AUTO", "BLAS", "MATMUL", "SMM", "XSMM"), &
enum_i_vals=(/mm_driver_auto, mm_driver_blas, mm_driver_matmul, mm_driver_smm, &
mm_driver_xsmm/), &
enum_desc=s2a("Choose automatically the best available driver", &
"BLAS (requires the BLAS library at link time)", &
"Fortran MATMUL", &
"Library optimised for Small Matrix Multiplies "// &
"(requires the SMM library at link time)", &
"Intel's libxsmm"))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL dbcsr_get_default_config(avg_elements_images=idefault)
CALL keyword_create(keyword, __LOCATION__, name="avg_elements_images", &
description="Average number of elements (dense limit)" &
//" for each image, which also corresponds to" &
//" the average number of elements exchanged between MPI processes" &
//" during the operations." &
//" A negative or zero value means unlimited.", &
usage="avg_elements_images 10000", &
default_i_val=idefault)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL dbcsr_get_default_config(num_mult_images=idefault)
CALL keyword_create(keyword, __LOCATION__, name="num_mult_images", &
description="Multiplicative factor for number of virtual images.", &
usage="num_mult_images 2", &
default_i_val=idefault)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL dbcsr_get_default_config(use_mpi_allocator=ldefault)
CALL keyword_create(keyword, __LOCATION__, name="use_mpi_allocator", &
description="Use MPI allocator" &
//" to allocate buffers used in MPI communications.", &
usage="use_mpi_allocator T", &
default_l_val=ldefault)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL dbcsr_get_default_config(use_mpi_rma=ldefault)
CALL keyword_create(keyword, __LOCATION__, name="use_mpi_rma", &
description="Use RMA for MPI communications" &
//" for each image, which also corresponds to" &
//" the number of elements exchanged between MPI processes" &
//" during the operations.", &
usage="use_mpi_rma F", &
default_l_val=ldefault)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL dbcsr_get_default_config(num_layers_3D=idefault)
CALL keyword_create(keyword, __LOCATION__, name="num_layers_3D", &
description="Number of layers for the 3D multplication algorithm.", &
usage="num_layers_3D 1", &
default_i_val=idefault)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL dbcsr_get_default_config(nstacks=idefault)
CALL keyword_create(keyword, __LOCATION__, name="n_size_mnk_stacks", &
description="Number of stacks to use for distinct atomic sizes" &
//" (e.g., 2 for a system of mostly waters). ", &
usage="n_size_mnk_stacks 2", &
default_i_val=idefault)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL dbcsr_get_default_config(use_comm_thread=ldefault)
CALL keyword_create(keyword, __LOCATION__, name="use_comm_thread", &
description="During multiplication, use a thread to periodically poll" &
//" MPI to progress outstanding message completions. This is" &
//" beneficial on systems without a DMA-capable network adapter" &
//" e.g. Cray XE6.", &
usage="use_comm_thread T", &
default_l_val=ldefault)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_ELEMENTS_PER_BLOCK", &
description="Default block size for turning dense matrices in blocked ones", &
usage="MAX_ELEMENTS_PER_BLOCK 32", &
default_i_val=max_elements_per_block)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="comm_thread_load", &
description="If a communications thread is used, specify how much " &
//"multiplication workload (%) the thread should perform in " &
//"addition to communication tasks. " &
//"A negative value leaves the decision up to DBCSR.", &
usage="comm_thread_load 50", &
default_i_val=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL dbcsr_get_default_config(multrec_limit=idefault)
CALL keyword_create(keyword, __LOCATION__, name="multrec_limit", &
description="Recursion limit of cache oblivious multrec algorithm.", &
default_i_val=idefault)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL dbcsr_get_default_config(use_mempools_cpu=ldefault)
CALL keyword_create(keyword, __LOCATION__, name="use_mempools_cpu", &
description="Enable memory pools on the CPU.", &
default_l_val=ldefault)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
!---------------------------------------------------------------------------
NULLIFY (subsection)
CALL section_create(subsection, __LOCATION__, name="ACC", &
description="Configuration options for the ACC-Driver.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
CALL dbcsr_get_default_config(accdrv_priority_buffers=idefault)
CALL keyword_create(keyword, __LOCATION__, name="priority_buffers", &
description="Number of transfer-buffers associated with high priority streams.", &
default_i_val=idefault)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL dbcsr_get_default_config(accdrv_posterior_buffers=idefault)
CALL keyword_create(keyword, __LOCATION__, name="posterior_buffers", &
description="Number of transfer-buffers associated with low priority streams.", &
default_i_val=idefault)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL dbcsr_get_default_config(accdrv_priority_streams=idefault)
CALL keyword_create(keyword, __LOCATION__, name="priority_streams", &
description="Number of acc streams created with high priority.", &
default_i_val=idefault)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL dbcsr_get_default_config(accdrv_posterior_streams=idefault)
CALL keyword_create(keyword, __LOCATION__, name="posterior_streams", &
description="Number of acc streams created with low priority.", &
default_i_val=idefault)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL dbcsr_get_default_config(accdrv_avoid_after_busy=ldefault)
CALL keyword_create(keyword, __LOCATION__, name="avoid_after_busy", &
description="If enabled, stacks are not processed by the acc-driver " &
//"after it has signaled congestion during a round of flushing. " &
//"For the next round of flusing the driver is used again.", &
default_l_val=ldefault)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL dbcsr_get_default_config(accdrv_min_flop_process=idefault)
CALL keyword_create(keyword, __LOCATION__, name="min_flop_process", &
description="Only process stacks with more than the given number of " &
//"floating-point operations per stack-entry (2*m*n*k).", &
default_i_val=idefault)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL dbcsr_get_default_config(accdrv_stack_sort=ldefault)
CALL keyword_create(keyword, __LOCATION__, name="stack_sort", &
description="Sort multiplication stacks according to C-access.", &
default_l_val=ldefault)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL dbcsr_get_default_config(accdrv_min_flop_sort=idefault)
CALL keyword_create(keyword, __LOCATION__, name="min_flop_sort", &
description="Only sort stacks with more than the given number of " &
//"floating-point operations per stack-entry (2*m*n*k). " &
//"Alternatively, the stacks are roughly ordered through a " &
//"binning-scheme by Peter Messmer. (Depends on ACC%STACK_SORT)", &
default_i_val=idefault)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL dbcsr_get_default_config(accdrv_do_inhomogenous=ldefault)
CALL keyword_create(keyword, __LOCATION__, name="process_inhomogenous", &
description="If enabled, inhomogenous stacks are also processed by the acc driver.", &
default_l_val=ldefault)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL dbcsr_get_default_config(accdrv_binning_nbins=idefault)
CALL keyword_create(keyword, __LOCATION__, name="binning_nbins", &
description="Number of bins used when ordering " &
//"the stacks with the binning-scheme.", &
default_i_val=idefault)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL dbcsr_get_default_config(accdrv_binning_binsize=idefault)
CALL keyword_create(keyword, __LOCATION__, name="binning_binsize", &
description="Size of bins used when ordering " &
//"the stacks with the binning-scheme.", &
default_i_val=idefault)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_dbcsr_section
! **************************************************************************************************
!> \brief Configures options for DBCSR
!> \param root_section ...
! **************************************************************************************************
SUBROUTINE cp_dbcsr_config(root_section)
TYPE(section_vals_type), POINTER :: root_section
CHARACTER(len=*), PARAMETER :: routineN = 'cp_dbcsr_config'
INTEGER :: handle, ival
LOGICAL :: lval
TYPE(section_vals_type), POINTER :: dbcsr_section
CALL timeset(routineN, handle)
CALL cite_reference(Borstnik2014)
CALL cite_reference(Schuett2016)
dbcsr_section => section_vals_get_subs_vals(root_section, "GLOBAL%DBCSR")
CALL section_vals_val_get(dbcsr_section, "mm_stack_size", i_val=ival)
CALL dbcsr_set_config(mm_stack_size=ival)
CALL section_vals_val_get(dbcsr_section, "MAX_ELEMENTS_PER_BLOCK", i_val=max_elements_per_block)
CALL section_vals_val_get(dbcsr_section, "avg_elements_images", i_val=ival)
CALL dbcsr_set_config(avg_elements_images=ival)
CALL section_vals_val_get(dbcsr_section, "num_mult_images", i_val=ival)
CALL dbcsr_set_config(num_mult_images=ival)
CALL section_vals_val_get(dbcsr_section, "n_size_mnk_stacks", i_val=ival)
CALL dbcsr_set_config(nstacks=ival)
CALL section_vals_val_get(dbcsr_section, "use_mpi_allocator", l_val=lval)
CALL dbcsr_set_config(use_mpi_allocator=lval)
CALL section_vals_val_get(dbcsr_section, "use_mpi_rma", l_val=lval)
CALL dbcsr_set_config(use_mpi_rma=lval)
CALL section_vals_val_get(dbcsr_section, "num_layers_3D", i_val=ival)
CALL dbcsr_set_config(num_layers_3D=ival)
CALL section_vals_val_get(dbcsr_section, "use_comm_thread", l_val=lval)
CALL dbcsr_set_config(use_comm_thread=lval)
CALL section_vals_val_get(dbcsr_section, "comm_thread_load", i_val=ival)
CALL dbcsr_set_config(comm_thread_load=ival)
CALL section_vals_val_get(dbcsr_section, "multrec_limit", i_val=ival)
CALL dbcsr_set_config(multrec_limit=ival)
CALL section_vals_val_get(dbcsr_section, "use_mempools_cpu", l_val=lval)
CALL dbcsr_set_config(use_mempools_cpu=lval)
CALL section_vals_val_get(dbcsr_section, "ACC%priority_streams", i_val=ival)
CALL dbcsr_set_config(accdrv_priority_streams=ival)
CALL section_vals_val_get(dbcsr_section, "ACC%priority_buffers", i_val=ival)
CALL dbcsr_set_config(accdrv_priority_buffers=ival)
CALL section_vals_val_get(dbcsr_section, "ACC%posterior_streams", i_val=ival)
CALL dbcsr_set_config(accdrv_posterior_streams=ival)
CALL section_vals_val_get(dbcsr_section, "ACC%posterior_buffers", i_val=ival)
CALL dbcsr_set_config(accdrv_posterior_buffers=ival)
CALL section_vals_val_get(dbcsr_section, "ACC%min_flop_process", i_val=ival)
CALL dbcsr_set_config(accdrv_min_flop_process=ival)
CALL section_vals_val_get(dbcsr_section, "ACC%stack_sort", l_val=lval)
CALL dbcsr_set_config(accdrv_stack_sort=lval)
CALL section_vals_val_get(dbcsr_section, "ACC%min_flop_sort", i_val=ival)
CALL dbcsr_set_config(accdrv_min_flop_sort=ival)
CALL section_vals_val_get(dbcsr_section, "ACC%process_inhomogenous", l_val=lval)
CALL dbcsr_set_config(accdrv_do_inhomogenous=lval)
CALL section_vals_val_get(dbcsr_section, "ACC%avoid_after_busy", l_val=lval)
CALL dbcsr_set_config(accdrv_avoid_after_busy=lval)
CALL section_vals_val_get(dbcsr_section, "ACC%binning_nbins", i_val=ival)
CALL dbcsr_set_config(accdrv_binning_nbins=ival)
CALL section_vals_val_get(dbcsr_section, "ACC%binning_binsize", i_val=ival)
CALL dbcsr_set_config(accdrv_binning_binsize=ival)
CALL section_vals_val_get(dbcsr_section, "mm_driver", i_val=ival)
SELECT CASE (ival)
CASE (mm_driver_auto)
CALL dbcsr_set_config(mm_driver="AUTO")
CASE (mm_driver_blas)
CALL dbcsr_set_config(mm_driver="BLAS")
CASE (mm_driver_matmul)
CALL dbcsr_set_config(mm_driver="MATMUL")
CASE (mm_driver_smm)
CALL dbcsr_set_config(mm_driver="SMM")
CASE (mm_driver_xsmm)
CALL dbcsr_set_config(mm_driver="XSMM")
CASE DEFAULT
CPABORT("Unknown mm_driver")
END SELECT
CALL timestop(handle)
END SUBROUTINE cp_dbcsr_config
! **************************************************************************************************
!> \brief allocate the blocks of a dbcsr based on the neighbor list
!> \param matrix the matrix
!> \param sab_orb the corresponding neighbor list
!> \param desymmetrize Allocate all block of a non-symmetric matrix from a symmetric list
!> \par History
!> 11.2009 created vw
!> 01.2014 moved here from cp_dbcsr_operations (Ole Schuett)
!> \author vw
!> \note
! **************************************************************************************************
SUBROUTINE cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
TYPE(dbcsr_type) :: matrix
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sab_orb
LOGICAL, INTENT(IN), OPTIONAL :: desymmetrize
CHARACTER(LEN=*), PARAMETER :: routineN = 'cp_dbcsr_alloc_block_from_nbl', &
routineP = moduleN//':'//routineN
CHARACTER(LEN=1) :: symmetry
INTEGER :: blk_cnt, handle, iatom, icol, inode, &
irow, jatom, last_jatom, nadd
INTEGER, ALLOCATABLE, DIMENSION(:) :: cols, rows, tmp
LOGICAL :: alloc_full, is_symmetric, new_atom_b
TYPE(neighbor_list_iterator_p_type), &
DIMENSION(:), POINTER :: nl_iterator
CALL timeset(routineN, handle)
symmetry = dbcsr_get_matrix_type(matrix)
CPASSERT(ASSOCIATED(sab_orb))
CALL get_neighbor_list_set_p(neighbor_list_sets=sab_orb, symmetric=is_symmetric)
alloc_full = .FALSE.
IF (PRESENT(desymmetrize)) THEN
IF (desymmetrize .AND. (symmetry == dbcsr_type_no_symmetry)) THEN
IF (is_symmetric) alloc_full = .TRUE.
END IF
END IF
CALL dbcsr_finalize(matrix)
ALLOCATE (rows(3), cols(3))
blk_cnt = 0
nadd = 1
IF (alloc_full) nadd = 2
CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
CALL get_iterator_info(nl_iterator, iatom=iatom, jatom=jatom, inode=inode)
IF (inode == 1) last_jatom = 0
IF (jatom /= last_jatom) THEN
new_atom_b = .TRUE.
last_jatom = jatom
ELSE
new_atom_b = .FALSE.
CYCLE
END IF
IF (blk_cnt + nadd .GT. SIZE(rows)) THEN
ALLOCATE (tmp(blk_cnt + nadd))
tmp(1:blk_cnt) = rows(1:blk_cnt)
DEALLOCATE (rows)
ALLOCATE (rows((blk_cnt + nadd)*2))
rows(1:blk_cnt) = tmp(1:blk_cnt)
tmp(1:blk_cnt) = cols(1:blk_cnt)
DEALLOCATE (cols)
ALLOCATE (cols((blk_cnt + nadd)*2))
cols(1:blk_cnt) = tmp(1:blk_cnt)
DEALLOCATE (tmp)
ENDIF
IF (alloc_full) THEN
blk_cnt = blk_cnt + 1
rows(blk_cnt) = iatom
cols(blk_cnt) = jatom
IF (iatom /= jatom) THEN
blk_cnt = blk_cnt + 1
rows(blk_cnt) = jatom
cols(blk_cnt) = iatom
END IF
ELSE
blk_cnt = blk_cnt + 1
IF (symmetry == dbcsr_type_no_symmetry) THEN
rows(blk_cnt) = iatom
cols(blk_cnt) = jatom
ELSE
IF (iatom <= jatom) THEN
irow = iatom
icol = jatom
ELSE
irow = jatom
icol = iatom
END IF
rows(blk_cnt) = irow
cols(blk_cnt) = icol
END IF
END IF
END DO
CALL neighbor_list_iterator_release(nl_iterator)
!
CALL dbcsr_reserve_blocks(matrix, rows(1:blk_cnt), cols(1:blk_cnt))
DEALLOCATE (rows)
DEALLOCATE (cols)
CALL dbcsr_finalize(matrix)
CALL timestop(handle)
END SUBROUTINE cp_dbcsr_alloc_block_from_nbl
! **************************************************************************************************
!> \brief Apply distance screening to refine sparsity pattern of matrices in CSR
!> format (using eps_pgf_orb). Currently this is used for the external
!> library PEXSI.
!> \param ks_env ...
!> \param[in, out] csr_sparsity DBCSR matrix defining CSR sparsity pattern.
!> This matrix must be initialized and allocated
!> with exactly the same DBCSR sparsity pattern as
!> the DBCSR matrix that is used to create the CSR
!> matrix. It must have symmetric DBCSR format and
!> must not be filtered.
!> \par History
!> 02.2015 created [Patrick Seewald]
!> \author Patrick Seewald
! **************************************************************************************************
SUBROUTINE cp_dbcsr_to_csr_screening(ks_env, csr_sparsity)
TYPE(qs_ks_env_type), POINTER :: ks_env
TYPE(dbcsr_type), INTENT(INOUT) :: csr_sparsity
CHARACTER(len=*), PARAMETER :: routineN = 'cp_dbcsr_to_csr_screening', &
routineP = moduleN//':'//routineN
INTEGER :: atom_a, atom_b, handle, iatom, icol, ikind, ipgf, irow, iset, isgf, ishell, &
jatom, jkind, jpgf, jset, jsgf, jshell, natom, nkind, nset_a, nset_b
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind
INTEGER, DIMENSION(:), POINTER :: npgf_a, npgf_b, nshell_a, nshell_b
INTEGER, DIMENSION(:, :), POINTER :: l_a, l_b
LOGICAL :: do_symmetric, found
REAL(KIND=dp) :: dab, eps_pgf_orb, r_a, r_b
REAL(KIND=dp), DIMENSION(3) :: rab
REAL(KIND=dp), DIMENSION(:, :), POINTER :: rpgfa, rpgfb, zet_a, zet_b
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: gcc_a, gcc_b
REAL(KIND=real_8), DIMENSION(:, :), POINTER :: screen_blk
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(dft_control_type), POINTER :: dft_control
TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b
TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
TYPE(neighbor_list_iterator_p_type), &
DIMENSION(:), POINTER :: nl_iterator
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: neighbour_list
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
NULLIFY (screen_blk, atomic_kind_set, basis_set_list_a, &
basis_set_list_b, basis_set_a, basis_set_b, nl_iterator, &
qs_kind_set, dft_control)
CALL timeset(routineN, handle)
CPASSERT(dbcsr_has_symmetry(csr_sparsity))
CALL get_ks_env(ks_env, &
sab_orb=neighbour_list, &
atomic_kind_set=atomic_kind_set, &
natom=natom, &
qs_kind_set=qs_kind_set, &
dft_control=dft_control)
eps_pgf_orb = dft_control%qs_control%eps_pgf_orb
nkind = SIZE(qs_kind_set)
ALLOCATE (atom_of_kind(natom))
CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind)
CPASSERT(SIZE(neighbour_list) > 0)
CALL get_neighbor_list_set_p(neighbor_list_sets=neighbour_list, symmetric=do_symmetric)
CPASSERT(do_symmetric)
ALLOCATE (basis_set_list_a(nkind), basis_set_list_b(nkind))
CALL basis_set_list_setup(basis_set_list_a, "ORB", qs_kind_set)
CALL basis_set_list_setup(basis_set_list_b, "ORB", qs_kind_set)
! csr_sparsity can obtain values 0 (if zero element) or 1 (if non-zero element)
CALL dbcsr_set(csr_sparsity, 0.0)
CALL neighbor_list_iterator_create(nl_iterator, neighbour_list)
! Iterate over interacting pairs of atoms corresponding to non-zero
! DBCSR blocks
DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
CALL get_iterator_info(nl_iterator, &
ikind=ikind, jkind=jkind, &
iatom=iatom, jatom=jatom, &
r=rab)
basis_set_a => basis_set_list_a(ikind)%gto_basis_set
IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
basis_set_b => basis_set_list_b(jkind)%gto_basis_set
IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
atom_a = atom_of_kind(iatom)
atom_b = atom_of_kind(jatom)
nset_a = basis_set_a%nset
nset_b = basis_set_b%nset
npgf_a => basis_set_a%npgf
npgf_b => basis_set_b%npgf
nshell_a => basis_set_a%nshell
nshell_b => basis_set_b%nshell
l_a => basis_set_a%l
l_b => basis_set_b%l
gcc_a => basis_set_a%gcc
gcc_b => basis_set_b%gcc
zet_a => basis_set_a%zet
zet_b => basis_set_b%zet
rpgfa => basis_set_a%pgf_radius
rpgfb => basis_set_b%pgf_radius
IF (iatom <= jatom) THEN
irow = iatom
icol = jatom
ELSE
irow = jatom
icol = iatom
END IF
CALL dbcsr_get_block_p(matrix=csr_sparsity, row=irow, col=icol, &
block=screen_blk, found=found)
CPASSERT(found)
! Distance between atoms a and b
dab = SQRT(rab(1)**2 + rab(2)**2 + rab(3)**2)
! iterate over pairs of primitive GTOs i,j, get their radii r_i, r_j according
! to eps_pgf_orb. Define all matrix elements as non-zero to which a
! contribution from two Gaussians i,j exists with r_i + r_j >= dab.
isgf = 0
DO iset = 1, nset_a
DO ishell = 1, nshell_a(iset)
jsgf = 0
DO jset = 1, nset_b
DO jshell = 1, nshell_b(jset)
gto_loop: DO ipgf = 1, npgf_a(iset)
DO jpgf = 1, npgf_b(jset)
IF (rpgfa(ipgf, iset) + rpgfb(jpgf, jset) .GE. dab) THEN
! more selective screening with radius calculated for each primitive GTO
r_a = exp_radius(l_a(ishell, iset), &
zet_a(ipgf, iset), &
eps_pgf_orb, &
gcc_a(ipgf, ishell, iset))
r_b = exp_radius(l_b(jshell, jset), &
zet_b(jpgf, jset), &
eps_pgf_orb, &
gcc_b(jpgf, jshell, jset))
IF (r_a + r_b .GE. dab) THEN
IF (irow .EQ. iatom) THEN
screen_blk(isgf + 1:isgf + nso(l_a(ishell, iset)), &
jsgf + 1:jsgf + nso(l_b(jshell, jset))) = 1.0_dp
ELSE
screen_blk(jsgf + 1:jsgf + nso(l_b(jshell, jset)), &
isgf + 1:isgf + nso(l_a(ishell, iset))) = 1.0_dp
ENDIF
EXIT gto_loop
ENDIF
ENDIF
ENDDO
ENDDO gto_loop
jsgf = jsgf + nso(l_b(jshell, jset))
ENDDO
ENDDO
isgf = isgf + nso(l_a(ishell, iset))
ENDDO
ENDDO
ENDDO
CALL neighbor_list_iterator_release(nl_iterator)
DEALLOCATE (basis_set_list_a, basis_set_list_b)
CALL timestop(handle)
END SUBROUTINE cp_dbcsr_to_csr_screening
END MODULE cp_dbcsr_cp2k_link